N-[(3-fluoro-4-pyridinyl)methyl]-1-[(4S)-8-methylsulfonyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methanamine

C18H19FN4O3S — CID 75411194

IUPACN-[(3-fluoro-4-pyridinyl)methyl]-1-[(4S)-8-methylsulfonyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methanamine
SMILESCS(=O)(=O)c1ccc2c(c1)nc1n2[C@@H](CNCc2ccncc2F)COC1
InChIInChI=1S/C18H19FN4O3S/c1-27(24,25)14-2-3-17-16(6-14)22-18-11-26-10-13(23(17)18)8-21-7-12-4-5-20-9-15(12)19/h2-6,9,13,21H,7-8,10-11H2,1H3/t13-/m0/s1
InChIKeyOXWBWSYPGYHNAT-ZDUSSCGKSA-N
MW390.44 g/mol
LogP1.84
Rot. Bonds5

About N-[(3-fluoro-4-pyridinyl)methyl]-1-[(4S)-8-methylsulfonyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methanamine

N-[(3-fluoro-4-pyridinyl)methyl]-1-[(4S)-8-methylsulfonyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methanamine (PubChem CID 75411194) has the molecular formula C18H19FN4O3S and a molecular weight of 390.44 g/mol. Its IUPAC name is N-[(3-fluoro-4-pyridinyl)methyl]-1-[(4S)-8-methylsulfonyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methanamine.

Molecular Properties

Compound NameN-[(3-fluoro-4-pyridinyl)methyl]-1-[(4S)-8-methylsulfonyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methanamine
PubChem CID75411194
Molecular FormulaC18H19FN4O3S
Molecular Weight390.44 g/mol
Exact Mass390.12
IUPAC NameN-[(3-fluoro-4-pyridinyl)methyl]-1-[(4S)-8-methylsulfonyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methanamine
SMILESCS(=O)(=O)c1ccc2c(c1)nc1n2[C@@H](CNCc2ccncc2F)COC1
InChIInChI=1S/C18H19FN4O3S/c1-27(24,25)14-2-3-17-16(6-14)22-18-11-26-10-13(23(17)18)8-21-7-12-4-5-20-9-15(12)19/h2-6,9,13,21H,7-8,10-11H2,1H3/t13-/m0/s1
InChIKeyOXWBWSYPGYHNAT-ZDUSSCGKSA-N
XLogP1.84
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(3-fluoro-4-pyridinyl)methyl]-1-[(4S)-8-methylsulfonyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-4-pyridinyl)methyl]-1-[(4S)-8-methylsulfonyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methanamine?
The IUPAC name of N-[(3-fluoro-4-pyridinyl)methyl]-1-[(4S)-8-methylsulfonyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methanamine (CID 75411194) is N-[(3-fluoro-4-pyridinyl)methyl]-1-[(4S)-8-methylsulfonyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methanamine.
What is the SMILES notation for N-[(3-fluoro-4-pyridinyl)methyl]-1-[(4S)-8-methylsulfonyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methanamine?
The canonical SMILES for N-[(3-fluoro-4-pyridinyl)methyl]-1-[(4S)-8-methylsulfonyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methanamine is CS(=O)(=O)c1ccc2c(c1)nc1n2[C@@H](CNCc2ccncc2F)COC1.
What is the InChIKey of N-[(3-fluoro-4-pyridinyl)methyl]-1-[(4S)-8-methylsulfonyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methanamine?
The InChIKey is OXWBWSYPGYHNAT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H19FN4O3S/c1-27(24,25)14-2-3-17-16(6-14)22-18-11-26-10-13(23(17)18)8-21-7-12-4-5-20-9-15(12)19/h2-6,9,13,21H,7-8,10-11H2,1H3/t13-/m0/s1.
What are the key properties of N-[(3-fluoro-4-pyridinyl)methyl]-1-[(4S)-8-methylsulfonyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methanamine?
N-[(3-fluoro-4-pyridinyl)methyl]-1-[(4S)-8-methylsulfonyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methanamine has a molecular weight of 390.44 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-4-pyridinyl)methyl]-1-[(4S)-8-methylsulfonyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methanamine is sourced from PubChem (CID 75411194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).